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BDBM50337747 4-(((1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methylsulfonamido)benzenesulfonamide::CHEMBL1683467

SMILES: CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)C2

InChI Key: InChIKey=FSXHELJSQFRYHW-WVQRXBFSSA-N

Data: 4 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50337747   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic Anhydrase VB


(Homo sapiens (Human))
BDBM50337747
PNG
(4-(((1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-...)
Show SMILES CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)C2 |r|
Show InChI InChI=1S/C16H22N2O5S2/c1-15(2)11-7-8-16(15,14(19)9-11)10-24(20,21)18-12-3-5-13(6-4-12)25(17,22)23/h3-6,11,18H,7-10H2,1-2H3,(H2,17,22,23)/t11?,16-/m1/s1
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 1334-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.050
BindingDB Entry DOI: 10.7270/Q2930TF6
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM50337747
PNG
(4-(((1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-...)
Show SMILES CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)C2 |r|
Show InChI InChI=1S/C16H22N2O5S2/c1-15(2)11-7-8-16(15,14(19)9-11)10-24(20,21)18-12-3-5-13(6-4-12)25(17,22)23/h3-6,11,18H,7-10H2,1-2H3,(H2,17,22,23)/t11?,16-/m1/s1
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68.6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 1334-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.050
BindingDB Entry DOI: 10.7270/Q2930TF6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50337747
PNG
(4-(((1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-...)
Show SMILES CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)C2 |r|
Show InChI InChI=1S/C16H22N2O5S2/c1-15(2)11-7-8-16(15,14(19)9-11)10-24(20,21)18-12-3-5-13(6-4-12)25(17,22)23/h3-6,11,18H,7-10H2,1-2H3,(H2,17,22,23)/t11?,16-/m1/s1
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1.17E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 1334-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.050
BindingDB Entry DOI: 10.7270/Q2930TF6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50337747
PNG
(4-(((1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-...)
Show SMILES CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)C2 |r|
Show InChI InChI=1S/C16H22N2O5S2/c1-15(2)11-7-8-16(15,14(19)9-11)10-24(20,21)18-12-3-5-13(6-4-12)25(17,22)23/h3-6,11,18H,7-10H2,1-2H3,(H2,17,22,23)/t11?,16-/m1/s1
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3.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 1334-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.050
BindingDB Entry DOI: 10.7270/Q2930TF6
More data for this
Ligand-Target Pair